(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 835552
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N2O3S/c1-14(2)9-20(23)22-8-7-21(18-12-26(24,25)13-19(18)22)11-17-6-5-15(3)16(4)10-17/h5-6,10,14,18-19H,7-9,11-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: OKPMHCUCUBPHPR-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3,4-dimethylbenzyl)-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0535536
• LogD (pH = 7.4): 2.2248282
• Log P: 2.2275138
• Molar Refractivity: 103.7231 cm^3
• Polarizability: 41.40563 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.45
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4